BDBM50250058 Ac-PACAP27::CHEMBL505046

SMILES: CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O

InChI Key: InChIKey=NQLJVBGXTTWURK-OXBCEKERSA-N

Data: 1 IC50  1 EC50

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50250058   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Pituitary adenylate cyclase-activating polypeptide type I receptor (Homo sapiens (Human))	BDBM50250058 (Ac-PACAP27 | CHEMBL505046) Show SMILES CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O |r,wU:26.33,12.16,4.4,51.52,52.55,66.67,84.86,101.103,124.127,142.145,155.158,171.174,192.196,205.210,217.221,wD:20.22,2.2,40.40,58.59,72.73,90.92,113.116,133.136,150.154,162.165,180.183,200.205,210.214,(4.87,-49.9,;4.87,-51.44,;6.2,-52.21,;7.53,-51.44,;6.2,-53.75,;4.87,-54.52,;3.53,-53.75,;3.53,-52.21,;2.2,-54.52,;.87,-53.75,;-.47,-54.52,;-.47,-56.06,;-1.8,-53.75,;-1.8,-52.21,;-.47,-51.44,;.87,-52.21,;-.47,-49.9,;-3.14,-54.52,;-4.47,-53.75,;-4.47,-52.21,;-5.8,-54.52,;-5.8,-56.06,;-4.47,-56.83,;-7.14,-53.75,;-8.47,-54.52,;-8.47,-56.06,;-9.8,-53.75,;-9.8,-52.21,;-8.47,-51.44,;-7.06,-52.07,;-6.02,-50.92,;-6.8,-49.59,;-8.31,-49.91,;-11.14,-54.52,;-12.47,-53.75,;-12.47,-52.21,;-13.8,-54.52,;7.53,-54.52,;7.53,-56.06,;8.87,-53.75,;10.2,-54.52,;10.2,-56.06,;11.54,-56.83,;12.87,-56.06,;14.21,-56.83,;14.21,-58.38,;12.87,-59.15,;11.54,-58.38,;11.54,-53.75,;11.54,-52.21,;12.87,-54.52,;14.2,-53.75,;14.2,-52.21,;12.87,-51.44,;15.54,-51.44,;15.54,-54.52,;15.54,-56.06,;16.87,-53.75,;18.2,-54.52,;18.2,-56.06,;19.54,-56.83,;20.87,-56.06,;19.54,-58.37,;19.54,-53.75,;19.54,-52.21,;20.87,-54.52,;22.2,-53.75,;22.2,-52.21,;23.54,-51.44,;23.54,-54.52,;23.54,-56.06,;24.87,-53.75,;26.21,-54.52,;26.21,-56.06,;27.54,-56.83,;28.88,-56.06,;30.22,-56.83,;30.22,-58.38,;31.55,-59.15,;28.88,-59.15,;27.54,-58.38,;27.54,-53.75,;27.54,-52.21,;28.87,-54.52,;30.21,-53.75,;30.21,-52.21,;31.54,-51.44,;31.54,-54.52,;31.54,-56.06,;32.87,-53.75,;34.21,-54.52,;34.21,-56.06,;35.54,-56.83,;35.54,-58.37,;36.87,-59.14,;36.87,-60.68,;35.54,-61.45,;38.21,-61.45,;35.54,-53.75,;35.54,-52.21,;36.87,-54.52,;38.21,-53.75,;38.21,-52.21,;39.54,-51.44,;40.88,-52.22,;42.22,-51.44,;42.22,-49.9,;43.55,-49.13,;40.88,-49.13,;39.54,-49.9,;39.54,-54.52,;39.54,-56.06,;40.88,-53.75,;42.21,-54.52,;42.21,-56.06,;43.54,-56.83,;43.54,-58.37,;44.88,-59.14,;44.88,-60.68,;43.54,-61.45,;46.21,-61.45,;43.54,-53.75,;43.54,-52.21,;44.88,-54.52,;46.21,-53.75,;46.21,-52.21,;47.54,-51.44,;47.54,-49.9,;48.88,-49.13,;48.88,-47.59,;47.54,-54.52,;47.54,-56.06,;48.88,-53.75,;50.21,-54.52,;50.21,-56.06,;51.54,-56.83,;51.54,-58.37,;50.21,-59.14,;52.88,-59.14,;51.54,-53.75,;51.54,-52.21,;52.88,-54.52,;54.21,-53.75,;54.21,-52.21,;55.55,-51.44,;55.55,-49.9,;56.88,-49.13,;55.55,-54.52,;55.55,-56.06,;56.88,-53.75,;58.21,-54.52,;58.21,-56.06,;59.55,-53.75,;59.55,-52.21,;60.88,-54.52,;62.21,-53.75,;62.21,-52.21,;63.55,-51.44,;60.88,-51.44,;63.55,-54.52,;63.55,-56.06,;64.88,-53.75,;66.21,-54.52,;66.21,-56.06,;67.55,-56.83,;67.55,-58.37,;68.88,-59.14,;68.88,-60.68,;67.55,-53.75,;67.55,-52.21,;68.88,-54.52,;70.22,-53.75,;70.22,-52.21,;71.55,-51.44,;71.55,-49.9,;72.88,-49.13,;72.88,-47.59,;71.55,-54.52,;71.55,-56.06,;72.88,-53.75,;74.22,-54.52,;74.22,-56.06,;75.55,-56.83,;76.89,-56.06,;78.23,-56.83,;78.23,-58.38,;79.56,-59.15,;76.89,-59.15,;75.55,-58.38,;75.55,-53.75,;75.55,-52.21,;76.88,-54.52,;78.22,-53.75,;78.22,-52.21,;79.55,-51.44,;79.55,-49.9,;80.88,-52.21,;79.55,-54.52,;79.55,-56.06,;80.88,-53.75,;82.22,-54.52,;82.22,-56.06,;83.55,-53.75,;83.55,-52.21,;84.89,-54.52,;86.22,-53.75,;86.22,-52.21,;87.55,-54.52,;87.55,-56.06,;88.89,-53.75,;90.22,-54.52,;90.22,-56.06,;91.55,-56.83,;88.89,-56.83,;91.55,-53.75,;91.55,-52.21,;92.89,-54.52,;94.22,-53.75,;94.22,-52.21,;95.56,-51.44,;95.56,-49.9,;96.89,-52.21,;95.56,-54.52,;96.89,-53.75,;95.56,-56.06,)| Show InChI InChI=1S/C144H226N40O40S/c1-17-76(10)115(181-110(194)67-157-121(203)104(64-111(195)196)175-138(220)108(70-187)179-133(215)103(162-81(15)189)63-86-66-154-71-158-86)141(223)176-102(59-82-29-19-18-20-30-82)135(217)184-116(80(14)188)142(224)177-105(65-112(197)198)134(216)180-107(69-186)137(219)174-101(62-85-40-46-89(192)47-41-85)132(214)178-106(68-185)136(218)166-94(35-28-55-156-144(152)153)127(209)172-99(60-83-36-42-87(190)43-37-83)130(212)165-93(34-27-54-155-143(150)151)125(207)163-90(31-21-24-51-145)123(205)167-95(48-49-109(148)193)128(210)168-96(50-56-225-16)122(204)160-79(13)120(202)182-113(74(6)7)139(221)169-92(33-23-26-53-147)124(206)164-91(32-22-25-52-146)126(208)173-100(61-84-38-44-88(191)45-39-84)131(213)171-98(58-73(4)5)129(211)161-77(11)118(200)159-78(12)119(201)183-114(75(8)9)140(222)170-97(117(149)199)57-72(2)3/h18-20,29-30,36-47,66,71-80,90-108,113-116,185-188,190-192H,17,21-28,31-35,48-65,67-70,145-147H2,1-16H3,(H2,148,193)(H2,149,199)(H,154,158)(H,157,203)(H,159,200)(H,160,204)(H,161,211)(H,162,189)(H,163,207)(H,164,206)(H,165,212)(H,166,218)(H,167,205)(H,168,210)(H,169,221)(H,170,222)(H,171,213)(H,172,209)(H,173,208)(H,174,219)(H,175,220)(H,176,223)(H,177,224)(H,178,214)(H,179,215)(H,180,216)(H,181,194)(H,182,202)(H,183,201)(H,184,217)(H,195,196)(H,197,198)(H4,150,151,155)(H4,152,153,156)/t76-,77-,78-,79-,80+,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,113-,114-,115-,116-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8.20	n/a	n/a	n/a	n/a	n/a	n/a
Institut National de la Recherche Scientifique Curated by ChEMBL					Assay Description Displacement of [125I]Ac-PACAP27 from human recombinant PAC1 receptor expressed in CHO cells by gamma- counter				J Med Chem 52: 3308-16 (2009) Article DOI: 10.1021/jm900291j BindingDB Entry DOI: 10.7270/Q29023PC
					More data for this Ligand-Target Pair
Pituitary adenylate cyclase-activating polypeptide type I receptor (Homo sapiens (Human))	BDBM50250058 (Ac-PACAP27 | CHEMBL505046) Show SMILES CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O |r,wU:26.33,12.16,4.4,51.52,52.55,66.67,84.86,101.103,124.127,142.145,155.158,171.174,192.196,205.210,217.221,wD:20.22,2.2,40.40,58.59,72.73,90.92,113.116,133.136,150.154,162.165,180.183,200.205,210.214,(4.87,-49.9,;4.87,-51.44,;6.2,-52.21,;7.53,-51.44,;6.2,-53.75,;4.87,-54.52,;3.53,-53.75,;3.53,-52.21,;2.2,-54.52,;.87,-53.75,;-.47,-54.52,;-.47,-56.06,;-1.8,-53.75,;-1.8,-52.21,;-.47,-51.44,;.87,-52.21,;-.47,-49.9,;-3.14,-54.52,;-4.47,-53.75,;-4.47,-52.21,;-5.8,-54.52,;-5.8,-56.06,;-4.47,-56.83,;-7.14,-53.75,;-8.47,-54.52,;-8.47,-56.06,;-9.8,-53.75,;-9.8,-52.21,;-8.47,-51.44,;-7.06,-52.07,;-6.02,-50.92,;-6.8,-49.59,;-8.31,-49.91,;-11.14,-54.52,;-12.47,-53.75,;-12.47,-52.21,;-13.8,-54.52,;7.53,-54.52,;7.53,-56.06,;8.87,-53.75,;10.2,-54.52,;10.2,-56.06,;11.54,-56.83,;12.87,-56.06,;14.21,-56.83,;14.21,-58.38,;12.87,-59.15,;11.54,-58.38,;11.54,-53.75,;11.54,-52.21,;12.87,-54.52,;14.2,-53.75,;14.2,-52.21,;12.87,-51.44,;15.54,-51.44,;15.54,-54.52,;15.54,-56.06,;16.87,-53.75,;18.2,-54.52,;18.2,-56.06,;19.54,-56.83,;20.87,-56.06,;19.54,-58.37,;19.54,-53.75,;19.54,-52.21,;20.87,-54.52,;22.2,-53.75,;22.2,-52.21,;23.54,-51.44,;23.54,-54.52,;23.54,-56.06,;24.87,-53.75,;26.21,-54.52,;26.21,-56.06,;27.54,-56.83,;28.88,-56.06,;30.22,-56.83,;30.22,-58.38,;31.55,-59.15,;28.88,-59.15,;27.54,-58.38,;27.54,-53.75,;27.54,-52.21,;28.87,-54.52,;30.21,-53.75,;30.21,-52.21,;31.54,-51.44,;31.54,-54.52,;31.54,-56.06,;32.87,-53.75,;34.21,-54.52,;34.21,-56.06,;35.54,-56.83,;35.54,-58.37,;36.87,-59.14,;36.87,-60.68,;35.54,-61.45,;38.21,-61.45,;35.54,-53.75,;35.54,-52.21,;36.87,-54.52,;38.21,-53.75,;38.21,-52.21,;39.54,-51.44,;40.88,-52.22,;42.22,-51.44,;42.22,-49.9,;43.55,-49.13,;40.88,-49.13,;39.54,-49.9,;39.54,-54.52,;39.54,-56.06,;40.88,-53.75,;42.21,-54.52,;42.21,-56.06,;43.54,-56.83,;43.54,-58.37,;44.88,-59.14,;44.88,-60.68,;43.54,-61.45,;46.21,-61.45,;43.54,-53.75,;43.54,-52.21,;44.88,-54.52,;46.21,-53.75,;46.21,-52.21,;47.54,-51.44,;47.54,-49.9,;48.88,-49.13,;48.88,-47.59,;47.54,-54.52,;47.54,-56.06,;48.88,-53.75,;50.21,-54.52,;50.21,-56.06,;51.54,-56.83,;51.54,-58.37,;50.21,-59.14,;52.88,-59.14,;51.54,-53.75,;51.54,-52.21,;52.88,-54.52,;54.21,-53.75,;54.21,-52.21,;55.55,-51.44,;55.55,-49.9,;56.88,-49.13,;55.55,-54.52,;55.55,-56.06,;56.88,-53.75,;58.21,-54.52,;58.21,-56.06,;59.55,-53.75,;59.55,-52.21,;60.88,-54.52,;62.21,-53.75,;62.21,-52.21,;63.55,-51.44,;60.88,-51.44,;63.55,-54.52,;63.55,-56.06,;64.88,-53.75,;66.21,-54.52,;66.21,-56.06,;67.55,-56.83,;67.55,-58.37,;68.88,-59.14,;68.88,-60.68,;67.55,-53.75,;67.55,-52.21,;68.88,-54.52,;70.22,-53.75,;70.22,-52.21,;71.55,-51.44,;71.55,-49.9,;72.88,-49.13,;72.88,-47.59,;71.55,-54.52,;71.55,-56.06,;72.88,-53.75,;74.22,-54.52,;74.22,-56.06,;75.55,-56.83,;76.89,-56.06,;78.23,-56.83,;78.23,-58.38,;79.56,-59.15,;76.89,-59.15,;75.55,-58.38,;75.55,-53.75,;75.55,-52.21,;76.88,-54.52,;78.22,-53.75,;78.22,-52.21,;79.55,-51.44,;79.55,-49.9,;80.88,-52.21,;79.55,-54.52,;79.55,-56.06,;80.88,-53.75,;82.22,-54.52,;82.22,-56.06,;83.55,-53.75,;83.55,-52.21,;84.89,-54.52,;86.22,-53.75,;86.22,-52.21,;87.55,-54.52,;87.55,-56.06,;88.89,-53.75,;90.22,-54.52,;90.22,-56.06,;91.55,-56.83,;88.89,-56.83,;91.55,-53.75,;91.55,-52.21,;92.89,-54.52,;94.22,-53.75,;94.22,-52.21,;95.56,-51.44,;95.56,-49.9,;96.89,-52.21,;95.56,-54.52,;96.89,-53.75,;95.56,-56.06,)| Show InChI InChI=1S/C144H226N40O40S/c1-17-76(10)115(181-110(194)67-157-121(203)104(64-111(195)196)175-138(220)108(70-187)179-133(215)103(162-81(15)189)63-86-66-154-71-158-86)141(223)176-102(59-82-29-19-18-20-30-82)135(217)184-116(80(14)188)142(224)177-105(65-112(197)198)134(216)180-107(69-186)137(219)174-101(62-85-40-46-89(192)47-41-85)132(214)178-106(68-185)136(218)166-94(35-28-55-156-144(152)153)127(209)172-99(60-83-36-42-87(190)43-37-83)130(212)165-93(34-27-54-155-143(150)151)125(207)163-90(31-21-24-51-145)123(205)167-95(48-49-109(148)193)128(210)168-96(50-56-225-16)122(204)160-79(13)120(202)182-113(74(6)7)139(221)169-92(33-23-26-53-147)124(206)164-91(32-22-25-52-146)126(208)173-100(61-84-38-44-88(191)45-39-84)131(213)171-98(58-73(4)5)129(211)161-77(11)118(200)159-78(12)119(201)183-114(75(8)9)140(222)170-97(117(149)199)57-72(2)3/h18-20,29-30,36-47,66,71-80,90-108,113-116,185-188,190-192H,17,21-28,31-35,48-65,67-70,145-147H2,1-16H3,(H2,148,193)(H2,149,199)(H,154,158)(H,157,203)(H,159,200)(H,160,204)(H,161,211)(H,162,189)(H,163,207)(H,164,206)(H,165,212)(H,166,218)(H,167,205)(H,168,210)(H,169,221)(H,170,222)(H,171,213)(H,172,209)(H,173,208)(H,174,219)(H,175,220)(H,176,223)(H,177,224)(H,178,214)(H,179,215)(H,180,216)(H,181,194)(H,182,202)(H,183,201)(H,184,217)(H,195,196)(H,197,198)(H4,150,151,155)(H4,152,153,156)/t76-,77-,78-,79-,80+,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,113-,114-,115-,116-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	9.70	n/a	n/a	n/a	n/a
Institut National de la Recherche Scientifique Curated by ChEMBL					Assay Description Agonist activity at human recombinant PAC1 receptor expressed in CHO cells assessed as PACAP38-induced calcium mobilization by FLIPR assay				J Med Chem 52: 3308-16 (2009) Article DOI: 10.1021/jm900291j BindingDB Entry DOI: 10.7270/Q29023PC
					More data for this Ligand-Target Pair